Geometry & MOs

Info

ID:	150411
PubChem CID:	53790101
Reduced:	ClO3N8C26H33 (1)
Stoich.:	AB3C8D26E33 (1)
Weight, g/mol:	385.131895
ΔH_f, kcal/mol:	-47.71
Dipole, Da:	9.98
IP(EA), eV:	-9.11(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl 2-[2-[4-(2-chlorophenyl)morpholin-4-ium-4-yl]-2-cyanoethyl]benzoate

Drug info:

PubChemData

Smile

CCCNC(=O)N1CCN(C(C1)CC(=O)NCCC2=CC(=C(C=C2)OC)Cl)C3=NC(=NC=C3)N4C=CN=C4

DOS

IR

Vibrations